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BeNiMo

Alexandria ALEX

Alex-ID: agm003045583 · Space group: Imma (#74)

Basic Information

Formula
BeNiMo
Alex-ID
agm003045583
Elements
3
Sites
6
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
67.82
ų
Cell a
4.5606
Å
Cell b
4.5608
Å
Cell c
4.5606
Å
α angle
88.69
°
β angle
60.40
°
γ angle
118.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BeNiMo
Be
2.00 · 33.3%
Mo
2.00 · 33.3%
Ni
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0577
eV/atom
Formation energy
-0.2584
eV/atom
Corrected total energy
-42.2328
eV
Raw total energy
-42.2328
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0040
eV
DOS at Fermi level
5.2633
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_63_spg74

Decomposition

BeNi Mo

Computed at

2015-04-13 08:03:32

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003045583).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm003045583
data_agm003045583
_cell_length_a     4.56059
_cell_length_b     4.56084
_cell_length_c     4.56064
_cell_angle_alpha  88.69475
_cell_angle_beta   60.39730
_cell_angle_gamma  118.89502
_cell_volume       67.81796
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Be1 Be 0.17148 0.97489 0.41496 1.00000
  Be2 Be 0.67169 0.97508 0.91499 1.00000
  Mo1 Mo 0.42153 0.34515 0.79482 1.00000
  Mo2 Mo 0.92152 0.60472 0.03517 1.00000
  Ni1 Ni 0.67146 0.97495 0.41509 1.00000
  Ni2 Ni 0.17158 0.47496 0.41495 1.00000
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